LAMMPS (24 Dec 2015)
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants

variable T_depart equal 300

variable dt equal 0.0002

# =======================================================================

units		metal
atom_style	charge
dimension       3
boundary        p p p

read_data	data.Alpha
  triclinic box = (0 0 0) to (23.769 24.7015 25.9564) with tilt (0 0 0)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  1800 atoms
# ^ Orthorombic box of corundum strcture

mass            1 16.00
group           Oxy type 1
1080 atoms in group Oxy
compute         chargeOxy Oxy property/atom q
compute         q_Oxy Oxy reduce ave c_chargeOxy

mass		2 26.98
group    	Al type 2
720 atoms in group Al
compute   	chargeAl Al property/atom q
compute   	q_Al Al reduce ave c_chargeAl

velocity	all create ${T_depart} 277387
velocity	all create 300 277387

pair_style	smtbq
pair_coeff	* * ffield.smtbq.Al2O3 O Al
Reading potential file ffield.smtbq.Al2O3 with DATE: 2015-10-22

neighbor	0.5 bin
neigh_modify	every 20 delay 0 check yes

timestep        ${dt}
timestep        0.0002

thermo_style    custom step temp press pe ke etotal c_q_Al c_q_Oxy lx ly lz vol
thermo_modify	flush yes
thermo		1

#dump            5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z

fix		3 all nve
run		10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 5 5
Memory usage per processor = 3.94008 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume 
       0          300    91921.482   -11494.543      69.7617   -11424.781    2.6095997   -1.7397331       23.769      24.7015      25.9564     15239.78 
       1    299.96467    91922.303   -11494.535    69.753485   -11424.781    2.6095996    -1.739733       23.769      24.7015      25.9564     15239.78 
       2    299.75126    91933.246   -11494.485    69.703859   -11424.781    2.6095978   -1.7397318       23.769      24.7015      25.9564     15239.78 
       3    299.36045    91954.835   -11494.394     69.61298   -11424.781    2.6095941   -1.7397294       23.769      24.7015      25.9564     15239.78 
       4    298.79335    91986.343   -11494.262    69.481107   -11424.781    2.6095886   -1.7397257       23.769      24.7015      25.9564     15239.78 
       5    298.05151     92027.62    -11494.09      69.3086   -11424.781    2.6095812   -1.7397208       23.769      24.7015      25.9564     15239.78 
       6    297.13689    92078.615   -11493.877    69.095915   -11424.781    2.6095721   -1.7397147       23.769      24.7015      25.9564     15239.78 
       7    296.05187    92139.141   -11493.625    68.843606   -11424.781    2.6095613   -1.7397075       23.769      24.7015      25.9564     15239.78 
       8    294.79923     92209.15   -11493.334    68.552319   -11424.781    2.6095488   -1.7396992       23.769      24.7015      25.9564     15239.78 
       9    293.38215     92288.12   -11493.004    68.222793   -11424.781    2.6095347   -1.7396898       23.769      24.7015      25.9564     15239.78 
      10    291.80421     92376.81   -11492.637    67.855859   -11424.781    2.6095191   -1.7396794       23.769      24.7015      25.9564     15239.78 
Loop time of 43.8203 on 4 procs for 10 steps with 1800 atoms

Performance: 0.004 ns/day, 6086.154 hours/ns, 0.228 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.817     | 43.817     | 43.817     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0020506  | 0.0024325  | 0.0026755  |   0.5 |  0.01
Output  | 0.00047874 | 0.00057358 | 0.00084901 |   0.7 |  0.00
Modify  | 9.8944e-05 | 0.00010616 | 0.00011468 |   0.1 |  0.00
Other   |            | 0.0001459  |            |       |  0.00

Nlocal:    450 ave 450 max 450 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    6820 ave 6820 max 6820 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  361800 ave 361800 max 361800 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1447200
Ave neighs/atom = 804
Neighbor list builds = 0
Dangerous builds = 0

unfix		3
thermo		1
fix             1 all box/relax tri 0.0 vmax 0.001
minimize        1.0e-3 1.0e-5 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 5 5
Memory usage per processor = 5.31508 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume 
      10    291.80421     92376.81   -11492.637    67.855859   -11424.781    2.6095191   -1.7396794       23.769      24.7015      25.9564     15239.78 
      11    291.80421    84416.246   -11494.722    67.855859   -11426.866    2.6087748   -1.7391832    23.787835    24.721015    25.982356     15279.17 
Loop time of 6.48552 on 4 procs for 1 steps with 1800 atoms

99.9% CPU use with 4 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -11492.6369832     -11492.6369832     -11494.7221261
  Force two-norm initial, final = 1453.27 1325.26
  Force max component initial, final = 968.201 892.249
  Final line search alpha, max atom move = 1.03284e-06 0.000921553
  Iterations, force evaluations = 1 1

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4848     | 6.4848     | 6.4848     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00037098 | 0.00037396 | 0.00037694 |   0.0 |  0.01
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0003674  |            |       |  0.01

Nlocal:    450 ave 450 max 450 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    6759 ave 6772 max 6750 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  361140 ave 361150 max 361130 min
Histogram: 1 0 0 1 0 0 0 1 0 1

Total # of neighbors = 1444562
Ave neighs/atom = 802.534
Neighbor list builds = 0
Dangerous builds = 0

unfix		1
thermo		1
fix             3 all nve
run             10
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.6714
  ghost atom cutoff = 11.6714
  binsize = 5.8357 -> bins = 5 5 5
Memory usage per processor = 4.19008 Mbytes
Step Temp Press PotEng KinEng TotEng q_Al q_Oxy Lx Ly Lz Volume 
      11    291.80421    84416.246   -11494.722    67.855859   -11426.866    2.6087748   -1.7391832    23.787835    24.721015    25.982356     15279.17 
      12    290.08293    84514.767   -11494.322    67.455594   -11426.866    2.6087578   -1.7391718    23.787835    24.721015    25.982356     15279.17 
      13    288.21041    84622.406   -11493.886    67.020161   -11426.866    2.6087394   -1.7391596    23.787835    24.721015    25.982356     15279.17 
      14    286.19128    84738.689   -11493.417    66.550634   -11426.866    2.6087199   -1.7391466    23.787835    24.721015    25.982356     15279.17 
      15    284.03049    84864.242   -11492.914    66.048166   -11426.866    2.6086993   -1.7391329    23.787835    24.721015    25.982356     15279.17 
      16    281.73331    84998.125    -11492.38    65.513983   -11426.866    2.6086776   -1.7391184    23.787835    24.721015    25.982356     15279.17 
      17    279.30534    85140.233   -11491.815    64.949384   -11426.866    2.6086551   -1.7391034    23.787835    24.721015    25.982356     15279.17 
      18    276.75244    85290.405   -11491.221    64.355737   -11426.866    2.6086319   -1.7390879    23.787835    24.721015    25.982356     15279.17 
      19    274.08079    85448.449     -11490.6    63.734472   -11426.866     2.608608    -1.739072    23.787835    24.721015    25.982356     15279.17 
      20    271.29678    85614.064   -11489.953    63.087082   -11426.866    2.6085837   -1.7390558    23.787835    24.721015    25.982356     15279.17 
      21    268.40708     85786.72   -11489.281    62.415114   -11426.865     2.608559   -1.7390393    23.787835    24.721015    25.982356     15279.17 
Loop time of 47.1154 on 4 procs for 10 steps with 1800 atoms

Performance: 0.004 ns/day, 6543.802 hours/ns, 0.212 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.112     | 47.112     | 47.112     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0019891  | 0.0023952  | 0.0026395  |   0.5 |  0.01
Output  | 0.0004952  | 0.00062233 | 0.00096345 |   0.8 |  0.00
Modify  | 0.00010109 | 0.00010723 | 0.00012183 |   0.1 |  0.00
Other   |            | 0.0001532  |            |       |  0.00

Nlocal:    450 ave 450 max 450 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    6611 ave 6620 max 6600 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  360316 ave 360333 max 360300 min
Histogram: 1 1 0 0 0 0 1 0 0 1

Total # of neighbors = 1441262
Ave neighs/atom = 800.701
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:01:48
